CID 6478228

Chembl20239

Structural Information

Molecular Formula
C33H43N5O7
SMILES
CCOC(=O)/C=C/[C@H](CN1CCNC1=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C33H43N5O7/c1-4-44-29(39)16-15-26(21-38-18-17-34-32(38)42)35-30(40)28(20-24-11-7-5-8-12-24)36-31(41)27(19-23(2)3)37-33(43)45-22-25-13-9-6-10-14-25/h5-16,23,26-28H,4,17-22H2,1-3H3,(H,34,42)(H,35,40)(H,36,41)(H,37,43)/b16-15+/t26-,27+,28+/m1/s1
InChIKey
OXJIUAIPRUPWOS-KHBQZPANSA-N
Compound name
ethyl (E,4R)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(2-oxoimidazolidin-1-yl)pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

621.3162 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.32348 246.0
[M+Na]+ 644.30542 238.9
[M-H]- 620.30892 249.1
[M+NH4]+ 639.35002 242.9
[M+K]+ 660.27936 237.9
[M+H-H2O]+ 604.31346 234.3
[M+HCOO]- 666.31440 256.9
[M+CH3COO]- 680.33005 267.4
[M+Na-2H]- 642.29087 237.1
[M]+ 621.31565 244.8
[M]- 621.31675 244.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.